At PL20 of Molpro2010.1, both GA5.0.2 with TCGMSG_MPI and GA5.0.2 with MPI work fine with Molpro. For previous patch level of Molpro2010.1, it might not work with GA5.0.2 since at that time GA5.0.x might not be released yet. Here is an examples of builing Molpro2010.1 PL20 mpp version with icc/11.1.072, ifort/11.1.072, Intel MPI/4.0.0.025, Intel MKL/10.2.5.035, GA/5.0.2 TCGMSG-MPI: a) Build GA 5.0.2 TCGMSG-MPI with Intel MPI/4.0.0.025: ./configure --with-tcgmsg --with-mpi="-ldl -I/software/intel/mpi/4.0.0.025/intel64/include -L/software/intel/mpi/4.0.0.025/intel64/lib -lmpi -lmpigf -lmpigi -lpthread -lrt" --with-openib="/usr/lib64 -libverbs -I/usr/include/infiniband" F77=ifort CC=icc CXX=icpc --prefix=${GA_path}-install make make install make checkprogs mpd & mpiexec -np 4 ./global/testing/test.x mpdallexit b)build Molpro2010.1: ./configure -batch -icc -ifort -blaspath /software/intel/mkl/10.2.5.035/lib/em64t -mpp -mppbase ${GA_path} -var LIBS="-libverbs" make
molpro2010.1 Ga5.0.2 install
最新推荐文章于 2024-04-03 10:23:06 发布